N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine

C14H18N4O3 — CID 83037077

IUPACN-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine
SMILESCC1(C)CC(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)CCO1
InChIInChI=1S/C14H18N4O3/c1-14(2)8-9(5-6-21-14)15-13-16-11-4-3-10(18(19)20)7-12(11)17-13/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,16,17)
InChIKeyKRDNFWOUGAPPPL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.84
Rot. Bonds3

About N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine

N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine (PubChem CID 83037077) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine
PubChem CID83037077
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine
SMILESCC1(C)CC(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)CCO1
InChIInChI=1S/C14H18N4O3/c1-14(2)8-9(5-6-21-14)15-13-16-11-4-3-10(18(19)20)7-12(11)17-13/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,16,17)
InChIKeyKRDNFWOUGAPPPL-UHFFFAOYSA-N
XLogP2.84
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one
CID 107143727
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 115563804
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide
CID 102553904
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
N-(2,2-dimethyloxan-4-yl)-1H-imidazol-2-amine
CID 106578747
6-nitro-N-piperidin-1-yl-1H-benzimidazol-2-amine
CID 83026519
N-(3,3-dimethylcyclohexyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103295052
N-(2,2-dimethyloxan-4-yl)-5-methyl-1H-imidazol-2-amine
CID 106578773

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine (CID 83037077) is N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine is CC1(C)CC(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is KRDNFWOUGAPPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-14(2)8-9(5-6-21-14)15-13-16-11-4-3-10(18(19)20)7-12(11)17-13/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,16,17).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine?
N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 83037077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).